N'-(3,5-dimethylphenyl)-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]propanediamide

• ChemBase编号: 478146
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c([nH]c2c1ccc(c2)OC)CCNC(=O)CC(=O)Nc1cc(cc(c1)C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)CC(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H24N4O3/c1-13-8-14(2)10-15(9-13)23-21(27)12-20(26)22-7-6-19-24-17-5-4-16(28-3)11-18(17)25-19/h4-5,8-11H,6-7,12H2,1-3H3,(H,22,26)(H,23,27)(H,24,25)
• InChIKey: RMHOZJRQJIJTSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3,5-dimethylphenyl)-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]propanediamide
• IUPAC传统名: N'-(3,5-dimethylphenyl)-N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]propanediamide
• 别名: N-(3,5-dimethylphenyl)-N'-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 11.728436
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3488822
• LogD (pH = 7.4): 2.7025874
• Log P: 2.71
• 摩尔折射率: 108.0791 cm^3
• 极化性: 41.893353 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.8
• LOG S: -4.37
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 7